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wangzg9292

木虫 (正式写手)

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虫号: 723844
注册: 2009-03-16
性别: MM
专业: 凝聚态物性 II ：电子结构

[交流] 【求助成功】vasp 计算出错已有2人参与

计算体系的时候出现
WARNING: PSMAXN for non-local potential too small
LDA part: xc-table for Ceperly-Alder, standard interpolation

VERY BAD NEWS! internal error in subroutine IBZKPT:
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.    96
Reciprocal lattice and k-lattice belong to different class of lattices.    96

  VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.    96

VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.    96
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...          1
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)

hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
  hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star

我的KPOINTS
Auto-generation
0
Gamma
2  1  2
0  0  0
若是把KPOINTS里面的改为2  2  2或者其他的主要是相等的就不会出现VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.    96
的K点报错，但是还会出现
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
，若是把INCAR里面设置了ISYM=0就不会出现
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
这样的错误了，但是，如果把对称性改了，会不会计算结果很离谱啊？期待高手
我的POSCAR
SYSTEM
1.0
   0.000000000000000    6.564499999999999    3.744350000000001
   4.389100000000000    0.000000000000000    3.744350000000000
   4.389100000000000    6.564500000000000    0.000000000000000
16  4  2
Direct
  0.3791999962413683  -0.3817999962484464 0.1587999913608656
  0.3002000027336180  -0.0520000034011902 0.0470000035129490
-0.3817999962484464 0.3791999962413683  -0.1561999913537875
-0.0520000034011902 0.3002000027336180  -0.2952000028453767
  0.1587999913608656  -0.1561999913537875 0.3791999962413684
  0.0470000035129489  -0.2952000028453767 0.3002000027336180
-0.1561999913537875 0.1587999913608656  -0.3817999962484465
-0.2952000028453767 0.0470000035129490  -0.0520000034011902
-0.1291999962413683 0.6317999962484464 0.0912000086391345
-0.0502000027336180 0.3020000034011902 0.2029999964870511
  0.6317999962484464  -0.1291999962413684 0.4061999913537875
  0.3020000034011902  -0.0502000027336180 0.5452000028453768
  0.0912000086391345 0.4061999913537875  -0.1291999962413683
  0.2029999964870511 0.5452000028453767  -0.0502000027336180
  0.4061999913537874 0.0912000086391344 0.6317999962484465
  0.5452000028453767 0.2029999964870509 0.3020000034011903
  0.2240000069141388  -0.2240000069141388 0.2240000069141388
-0.2240000069141388 0.2240000069141388  -0.2240000069141388
  0.0259999930858612 0.4740000069141387 0.0259999930858612
  0.4740000069141387 0.0259999930858612 0.4740000069141388
  0.0000000000000000 0.0000000000000000 0.0000000000000000
  0.2500000000000000 0.2500000000000000 0.2500000000000000
但是计算的OSZICAR是可以的，显示正常，还有就是要是提交后台运行的话，他会自动终止，出现：    N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.284985510380E+03 0.28499E+03 -0.13981E+04 328 0.151E+03
p0_30267:  p4_error: interrupt SIGx: 1
要是不提交后台运行，不会出现这样的错误。这事为什么啊？期待高手回答

[ Last edited by zzy870720z on 2011-4-28 at 12:49 ]

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